[(1R,2S,9R,11R,14R,15R,19S,22R,23S)-9-hydroxy-2,6,6,11,16,22-hexamethyl-13,20-dioxo-19-propan-2-yl-7,8-dioxahexacyclo[13.7.1.01,17.02,14.03,12.05,9]tricosa-3(12),4,16-trien-23-yl] acetate
| Internal ID | a95f20c8-5110-46a3-b59f-47cfdc790c77 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [(1R,2S,9R,11R,14R,15R,19S,22R,23S)-9-hydroxy-2,6,6,11,16,22-hexamethyl-13,20-dioxo-19-propan-2-yl-7,8-dioxahexacyclo[13.7.1.01,17.02,14.03,12.05,9]tricosa-3(12),4,16-trien-23-yl] acetate |
| SMILES (Canonical) | CC1CC(=O)C(CC2=C(C3C4C(=O)C5=C(C4(C12C3OC(=O)C)C)C=C6C(OOC6(CC5C)O)(C)C)C)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)[C@@H](CC2=C([C@H]3[C@H]4C(=O)C5=C([C@]4([C@@]12[C@H]3OC(=O)C)C)C=C6[C@@](C[C@H]5C)(OOC6(C)C)O)C)C(C)C |
| InChI | InChI=1S/C32H42O7/c1-14(2)19-11-20-17(5)25-26-27(35)24-15(3)13-31(36)23(29(7,8)38-39-31)12-21(24)30(26,9)32(20,16(4)10-22(19)34)28(25)37-18(6)33/h12,14-16,19,25-26,28,36H,10-11,13H2,1-9H3/t15-,16-,19+,25+,26+,28+,30-,31-,32+/m1/s1 |
| InChI Key | NJKPJOXZONOTJC-MUSJEXBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O7 |
| Molecular Weight | 538.70 g/mol |
| Exact Mass | 538.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,9R,11R,14R,15R,19S,22R,23S)-9-hydroxy-2,6,6,11,16,22-hexamethyl-13,20-dioxo-19-propan-2-yl-7,8-dioxahexacyclo[13.7.1.01,17.02,14.03,12.05,9]tricosa-3(12),4,16-trien-23-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/972b79c0-8627-11ee-aa9c-83b80b9a33c9.jpg "2D Structure of [(1R,2S,9R,11R,14R,15R,19S,22R,23S)-9-hydroxy-2,6,6,11,16,22-hexamethyl-13,20-dioxo-19-propan-2-yl-7,8-dioxahexacyclo[13.7.1.01,17.02,14.03,12.05,9]tricosa-3(12),4,16-trien-23-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.12% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.25% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.98% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.27% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.06% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.89% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.63% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.81% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.36% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Xylopia vielana |
| PubChem | 641709 |
| LOTUS | LTS0030750 |
| wikiData | Q105180177 |